Influence of point defects on the structural and electronic properties of SiC nanotubes

• Authors: E. Chigo Anota , Gregorio Cocoletzi
• Languages of publication: EN

Abstracts

EN

We have performed studies of the structural and electronic properties of functionalized single wall silicon carbide nanotubes (SW-SiCNTs) with chirality (5,5). Our first principles studies are done using density functional theory. The exchange-correlation energies are modeled according to the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA) and the DNP basis function with double polarization is applied. To determine the most stable geometry, we have applied the minimum energy criterion considering several initial configurations of the hydroxyl (OH) functional group interacting with the single wall SiCNT. In particular, we tested different orientations of the OH adsorbed on the nanotube surface (oriented towards the Si or C atoms) and at the end of the nanotube. Results indicate that the most favorable geometry corresponds to OH adsorption (chemisorption) at the end of the nanotube. The polarity increases yielding better conditions for solubility and dispersion. The work function of the SW-SiCNT-OH is reduced, which in turn favors conditions for field emission properties (FEPs). Finally, the presence of silicon or carbon mono-vacancies in the functionalized nanotubes suggests this may be a good structure to fabricate semiconductor devices [...]

Keywords

EN

Silicon Carbide Nanotubes; Hydroxyl; Point Defects; DFT theory; Solvation

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2014
• Volume: 12
• Issue: 1
• Pages: 53-59

Dates

published

1 - 1 - 2014

online

27 - 10 - 2013

Contributors

author

E. Chigo Anota

• Chemical Engineering Faculty, Ciudad Universitaria, Autonomous University of Puebla, San Manuel, Puebla, Codigo, 72570, Mexico

author

Gregorio Cocoletzi

• Institute of Physics ‘Luis Rivera Terrazas’, Autonomous University of Puebla, P. O. Box J-48, Puebla, 72570, Mexico

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Identifiers

DOI

10.2478/s11532-013-0357-6